(NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide

C21H26F2N2O5S — CID 156747253

IUPAC(NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide
SMILESCS(=O)(=O)/N=C1\CCCN2C(=O)COc3c(F)cc(F)cc3C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C21H26F2N2O5S/c1-31(27,28)24-18-3-2-8-25-19(18)11-29-15-6-4-13(5-7-15)16-9-14(22)10-17(23)21(16)30-12-20(25)26/h9-10,13,15,19H,2-8,11-12H2,1H3/b24-18+/t13?,15?,19-/m0/s1
InChIKeyHKSRJJKRHGTUKL-FUGRNZALSA-N
MW456.51 g/mol
LogP2.79
Rot. Bonds1

About (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide

(NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide (PubChem CID 156747253) has the molecular formula C21H26F2N2O5S and a molecular weight of 456.51 g/mol. Its IUPAC name is (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide
PubChem CID156747253
Molecular FormulaC21H26F2N2O5S
Molecular Weight456.51 g/mol
Exact Mass456.15
IUPAC Name(NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide
SMILESCS(=O)(=O)/N=C1\CCCN2C(=O)COc3c(F)cc(F)cc3C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C21H26F2N2O5S/c1-31(27,28)24-18-3-2-8-25-19(18)11-29-15-6-4-13(5-7-15)16-9-14(22)10-17(23)21(16)30-12-20(25)26/h9-10,13,15,19H,2-8,11-12H2,1H3/b24-18+/t13?,15?,19-/m0/s1
InChIKeyHKSRJJKRHGTUKL-FUGRNZALSA-N
XLogP2.79
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide?
The IUPAC name of (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide (CID 156747253) is (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide.
What is the SMILES notation for (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide?
The canonical SMILES for (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide is CS(=O)(=O)/N=C1\CCCN2C(=O)COc3c(F)cc(F)cc3C3CCC(CC3)OC[C@@H]12.
What is the InChIKey of (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide?
The InChIKey is HKSRJJKRHGTUKL-FUGRNZALSA-N. The full InChI is InChI=1S/C21H26F2N2O5S/c1-31(27,28)24-18-3-2-8-25-19(18)11-29-15-6-4-13(5-7-15)16-9-14(22)10-17(23)21(16)30-12-20(25)26/h9-10,13,15,19H,2-8,11-12H2,1H3/b24-18+/t13?,15?,19-/m0/s1.
What are the key properties of (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide?
(NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide has a molecular weight of 456.51 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(16R)-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene]methanesulfonamide is sourced from PubChem (CID 156747253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).